Information card for entry 4068537

Structure parameters

• Formula: C33 H34 Cl N4 O4 Re S16
• Calculated formula: C33 H34 Cl N4 O4 Re S16
• SMILES: [Re](C#[O])(C#[O])(C#[O])(Cl)([n]1c(c(SC2=C(SC(=C3SC4=C(SCCCS4)S3)S2)SC)c(C)[nH]1)C)[n]1c(C)c(SC2=C(SC)SC(S2)=C2SC3=C(S2)SCCCS3)c(C)[nH]1.O
• Title of publication: Syntheses, Structures, and Properties of Tricarbonyl (Chloro) Rhenium(I) Complexes with Redox-Active Tetrathiafulvalene−Pyrazole Ligands
• Authors of publication: Liu, Wei; Xiong, Jing; Wang, Yong; Zhou, Xin-Hui; Wang, Ru; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 755
• a: 15.888 ± 0.002 Å
• b: 30.026 ± 0.004 Å
• c: 13.2625 ± 0.0017 Å
• α: 90°
• β: 90.204 ± 0.002°
• γ: 90°
• Cell volume: 6326.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No